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  <div class="section" id="introduction">
<h1>Introduction<a class="headerlink" href="#introduction" title="Permalink to this headline">¶</a></h1>
<p>The E_vs_r_scan calculation style calculation creates a plot of the
cohesive energy vs interatomic spacing, <span class="math notranslate nohighlight">\(r\)</span>, for a given atomic
system. The system size is uniformly scaled (<span class="math notranslate nohighlight">\(b/a\)</span> and <span class="math notranslate nohighlight">\(c/a\)</span>
ratios held fixed) and the energy is calculated at a number of sizes
without relaxing the system. All box sizes corresponding to energy
minima are identified.</p>
<p>This calculation was created as a quick method for scanning the phase
space of a crystal structure with a given potential in order to identify
starting guesses for further structure refinement calculations.</p>
<div class="section" id="version-notes">
<h2>Version notes<a class="headerlink" href="#version-notes" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p>2018-07-09: Notebook added.</p></li>
<li><p>2019-07-30: Description updated and small changes due to iprPy
version.</p></li>
<li><p>2020-05-22: Version 0.10 update - potentials now loaded from
database.</p></li>
<li><p>2020-09-22: Setup and parameter definitions streamlined.</p></li>
</ul>
</div>
<div class="section" id="additional-dependencies">
<h2>Additional dependencies<a class="headerlink" href="#additional-dependencies" title="Permalink to this headline">¶</a></h2>
</div>
<div class="section" id="disclaimers">
<h2>Disclaimers<a class="headerlink" href="#disclaimers" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><a class="reference external" href="http://www.nist.gov/public_affairs/disclaimer.cfm">NIST
disclaimers</a></p></li>
<li><p>The minima identified by this calculation do not guarantee that the
associated crystal structure will be stable as no relaxation is
performed by this calculation. Upon relaxation, the atomic positions
and box dimensions may transform the system to a different structure.</p></li>
<li><p>It is possible that the calculation may miss an existing minima for a
crystal structure if it is outside the range of <span class="math notranslate nohighlight">\(r\)</span> values
scanned, or has <span class="math notranslate nohighlight">\(b/a\)</span>, <span class="math notranslate nohighlight">\(c/a\)</span> values far from the ideal.</p></li>
</ul>
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<li><a class="reference internal" href="#">Introduction</a><ul>
<li><a class="reference internal" href="#version-notes">Version notes</a></li>
<li><a class="reference internal" href="#additional-dependencies">Additional dependencies</a></li>
<li><a class="reference internal" href="#disclaimers">Disclaimers</a></li>
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